4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide

C11H13N5O4S — CID 64519441

IUPAC4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O4S/c1-15(7-11-13-4-5-14-11)21(19,20)8-2-3-9(12)10(6-8)16(17)18/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyNAOYFZJNEUNIFB-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.72
Rot. Bonds5

About 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide

4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 64519441) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID64519441
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O4S/c1-15(7-11-13-4-5-14-11)21(19,20)8-2-3-9(12)10(6-8)16(17)18/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyNAOYFZJNEUNIFB-UHFFFAOYSA-N
XLogP0.72
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 64518479
4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64516922
3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
CID 64512154
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
CID 64511956
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
4-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 114279758

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide (CID 64519441) is 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide is CN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is NAOYFZJNEUNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-15(7-11-13-4-5-14-11)21(19,20)8-2-3-9(12)10(6-8)16(17)18/h2-6H,7,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide?
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).